N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

C24H24N4O2S2 — CID 87471769

About N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 87471769) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
• PubChem CID: 87471769
• Molecular Formula: C24H24N4O2S2
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.13
• IUPAC Name: N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
• SMILES: COc1ccc(-c2csc(C)n2)c2sc(NC(=O)c3ccc(CN4CCCC4)cc3)nc12
• InChI: InChI=1S/C24H24N4O2S2/c1-15-25-19(14-31-15)18-9-10-20(30-2)21-22(18)32-24(26-21)27-23(29)17-7-5-16(6-8-17)13-28-11-3-4-12-28/h5-10,14H,3-4,11-13H2,1-2H3,(H,26,27,29)
• InChIKey: LLGAAXDUVNIHNX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

The IUPAC name of N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 87471769) is N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

What is the SMILES notation for N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

The canonical SMILES for N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is COc1ccc(-c2csc(C)n2)c2sc(NC(=O)c3ccc(CN4CCCC4)cc3)nc12.

What is the InChIKey of N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

The InChIKey is LLGAAXDUVNIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-15-25-19(14-31-15)18-9-10-20(30-2)21-22(18)32-24(26-21)27-23(29)17-7-5-16(6-8-17)13-28-11-3-4-12-28/h5-10,14H,3-4,11-13H2,1-2H3,(H,26,27,29).

What are the key properties of N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 464.62 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 87471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).